1-methyl-3-phenyl-4-(1-propyl-1H-imidazol-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 370345
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c12c(n(nc1c1ccccc1)C)NC(=O)CC2c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1C1CC(=O)Nc2c1c(nn2C)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-3-10-24-11-9-20-18(24)14-12-15(25)21-19-16(14)17(22-23(19)2)13-7-5-4-6-8-13/h4-9,11,14H,3,10,12H2,1-2H3,(H,21,25)
• InChIKey: FFMLOPZTWYBKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenyl-4-(1-propyl-1H-imidazol-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 1-methyl-3-phenyl-4-(1-propylimidazol-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 1-methyl-3-phenyl-4-(1-propyl-1H-imidazol-2-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.175073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9738083
• LogD (pH = 7.4): 2.570113
• Log P: 2.5937827
• Molar Refractivity: 108.3258 cm^3
• Polarizability: 37.690525 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.48
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4